N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide

C9H15NO2 — CID 143808617

IUPACN-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide
SMILESC/C=C(CO)\C(=C/C)NC(C)=O
InChIInChI=1S/C9H15NO2/c1-4-8(6-11)9(5-2)10-7(3)12/h4-5,11H,6H2,1-3H3,(H,10,12)/b8-4-,9-5+
InChIKeyJAYKDNYTYSQRKE-MVTUOISNSA-N
MW169.22 g/mol
LogP0.96
Rot. Bonds3

About N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide

N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide (PubChem CID 143808617) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide
PubChem CID143808617
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC NameN-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide
SMILESC/C=C(CO)\C(=C/C)NC(C)=O
InChIInChI=1S/C9H15NO2/c1-4-8(6-11)9(5-2)10-7(3)12/h4-5,11H,6H2,1-3H3,(H,10,12)/b8-4-,9-5+
InChIKeyJAYKDNYTYSQRKE-MVTUOISNSA-N
XLogP0.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
tris(N-acetylacetamide);gallane
CID 175572719
acetaldehyde;1-hydroxypropan-2-one
CID 159001588
(E)-2-(carboxyamino)but-2-enoic acid
CID 18935969
N-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]acetamide
CID 142119428
(Z)-2-acetamido-N,4-dimethylpent-2-enamide
CID 102329590
ethane;N-[(2E,4Z)-hepta-2,4-dien-3-yl]acetamide
CID 143175455
[(Z)-3-acetamido-3-carboxyprop-2-enyl]-(hydroxymethyl)-oxophosphanium
CID 86633843
acetaldehyde;N-methylacetamide;pentadecane
CID 90894756
4-ethylideneoct-6-ene-2,5-dione
CID 150692290
ethane;(E,3Z)-3-ethylidene-4-(methylamino)hex-4-enal
CID 143963041
methyl (Z)-2-acetamido-3-iodoprop-2-enoate
CID 15940885

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide?
The IUPAC name of N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide (CID 143808617) is N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide.
What is the SMILES notation for N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide?
The canonical SMILES for N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide is C/C=C(CO)\C(=C/C)NC(C)=O.
What is the InChIKey of N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide?
The InChIKey is JAYKDNYTYSQRKE-MVTUOISNSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-8(6-11)9(5-2)10-7(3)12/h4-5,11H,6H2,1-3H3,(H,10,12)/b8-4-,9-5+.
What are the key properties of N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide?
N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide has a molecular weight of 169.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-(hydroxymethyl)hexa-2,4-dien-3-yl]acetamide is sourced from PubChem (CID 143808617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).